GENERAL INFO

Title: 000260691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -966.186229781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1683 1.0196 0.2307 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3132 -137.1183 -138.7849 -23.2596 -2.7031 -0.1674

JOB |

Energies

Energy Value Units
SCF Done: -966.186246352 Eh
Zero-point correction 0.439446 Eh
Thermal correction to Energy 0.461353 Eh
Thermal correction to Enthalpy 0.462297 Eh
Thermal correction to Gibbs Free Energy 0.390319 Eh
Sum of electronic and zero-point Energies -965.746800 Eh
Sum of electronic and thermal Energies -965.724894 Eh
Sum of electronic and thermal Enthalpies -965.723950 Eh
Sum of electronic and thermal Free Energies -965.795928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1520 1.0549 0.2266 2.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2826 -137.8665 -138.7814 -23.2598 -2.6613 -0.1924

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